CP: implemented change of nose termostat parameters with autopilot (fnosep, nhpcl)

CPV/src/cp_autopilot.f90

@@ -94,12 +94,14 @@ MODULE cp_autopilot
         &  parse_mailbox, rule_isave, rule_iprint, rule_dt, rule_emass,       &
         &  rule_electron_dynamics, rule_electron_damping, rule_ion_dynamics, &
         &  rule_ion_damping,  rule_ion_temperature, rule_tempw, &
-        &  rule_electron_orthogonalization, rule_tprint
+        &  rule_electron_orthogonalization, rule_tprint, &
+        &  rule_nhpcl, rule_fnosep
   USE autopilot, ONLY : event_index, event_step, event_isave, event_iprint, &
         &  event_dt, event_emass, event_electron_dynamics, event_electron_damping, &
         &  event_ion_dynamics, event_ion_damping, event_ion_temperature, event_tempw, &
         & event_electron_orthogonalization, &
-        & event_tprint
+        & event_tprint, &
+        & event_nhpcl, event_fnosep
 
   IMPLICIT NONE
   SAVE
@@ -130,7 +132,7 @@ CONTAINS
                              tortho, tfirst, tlast, tprint
     use wave_base, only: frice
     use ions_base, only: fricp
-    USE ions_nose, ONLY: ions_nose_init,xnhp0, xnhpm
+    USE ions_nose, ONLY: ions_nose_init,xnhp0, xnhpm, ions_nose_deallocate
     USE ions_positions,        ONLY : taus, tausm
     USE io_global, ONLY: ionode, ionode_id
     USE time_step,                ONLY : set_time_step,tps
@@ -389,10 +391,36 @@ CONTAINS
        tempw  = rule_tempw(event_index)
        ! The follwiong is a required side effect
        ! when resetting tempw
-       CALL ions_nose_init( tempw, fnosep, nhpcl, nhptyp, ndega, nhgrp, fnhscl)
        IF ( ionode ) write(*,'(4X,A,15X,F10.4)') 'Rule event: tempw', tempw
     endif
 
+    ! NHPCL
+    if (event_nhpcl(event_index)) then
+       nhpcl = rule_nhpcl(event_index)
+       call ions_nose_deallocate() ! the dimension of the nose array can change
+       if ( ionode ) write(*,'(4X,A,15X,I1)') 'Rule event: nhpcl', nhpcl
+       
+    endif
+
+    ! FNOSEP
+    ! TODO: implement reading of full FNOSEP array
+    if (event_fnosep(event_index)) then
+       fnosep = rule_fnosep(event_index)
+       if ( ionode ) then
+           write(*,'(4X,A,15X,F10.4)') 'Rule event: fnosep', fnosep(1)
+           write(*,'(4X,A)') 'WARNING: all fnosep of the chain are set to the same value'
+       endif
+       
+       !IF ( ionode ) write(*,*) 'Rule event: fnosep', fnosep
+    endif
+
+    ! nose initialization
+    if (event_tempw(event_index) .or. event_nhpcl(event_index) .or. event_fnosep(event_index) .or. &
+            (event_ion_temperature(event_index) .and. rule_ion_temperature(event_index) .eq. 'NOSE'  ) &
+        ) then
+       call ions_nose_init( tempw, fnosep, nhpcl, nhptyp, ndega, nhgrp, fnhscl)
+    endif
+
     !----------------------------------------
     !     &CELL
     !----------------------------------------
@@ -550,14 +578,11 @@ CONTAINS
       need_tprint_true = .FALSE.
       event_idx = event_index
       do while ( event_idx .le. size(event_step) .and. (event_step(event_idx)==current_nfi+1) ) 
-
           if ( tcg  .and. event_electron_dynamics(event_idx) .and. &
             &  (rule_electron_dynamics(event_idx)=='VERLET') ) then
-            
                need_tprint_true = .TRUE.
-
           end if 
-	  event_idx = event_idx + 1
+          event_idx = event_idx + 1
       enddo
       RETURN
   end function need_tprint_true

Modules/autopilot.f90

@@ -119,8 +119,9 @@ MODULE autopilot
   CHARACTER(LEN=80) :: rule_ion_dynamics(max_event_step)
   REAL(DP)         :: rule_ion_damping(max_event_step)
   CHARACTER(LEN=80) :: rule_ion_temperature(max_event_step)
-
   REAL(DP) :: rule_tempw(max_event_step)
+  INTEGER  :: rule_nhpcl(max_event_step)
+  REAL(DP) :: rule_fnosep(max_event_step)
   !     &CELL
 
   !     &PHONON
@@ -147,8 +148,9 @@ MODULE autopilot
   LOGICAL :: event_ion_dynamics(max_event_step)   
   LOGICAL :: event_ion_damping(max_event_step)
   LOGICAL :: event_ion_temperature(max_event_step)   
-
   LOGICAL :: event_tempw(max_event_step)           
+  LOGICAL :: event_nhpcl(max_event_step)
+  LOGICAL :: event_fnosep(max_event_step)
   !     &CELL
 
   !     &PHONON
@@ -168,7 +170,9 @@ MODULE autopilot
        & event_electron_dynamics, event_electron_damping, event_ion_dynamics, &
        & current_nfi, pilot_p, pilot_unit, pause_p,auto_error, parse_mailbox, &
        & event_ion_damping, event_ion_temperature, event_tempw, &
-       & event_electron_orthogonalization
+       & event_electron_orthogonalization, &
+       & event_nhpcl, event_fnosep, rule_nhpcl, rule_fnosep
+
 
 CONTAINS
 
@@ -759,6 +763,14 @@ CONTAINS
        read(value, *) realDP_value
        rule_tempw(event)  = realDP_value
        event_tempw(event) = .true.
+    ELSEIF ( matches( "NHPCL", var ) ) THEN
+       read(value, *) int_value
+       rule_nhpcl(event)  = int_value
+       event_nhpcl(event) = .true.
+    ELSEIF ( matches( "FNOSEP", var ) ) THEN
+       read(value, *) realDP_value
+       rule_fnosep(event)  = realDP_value
+       event_fnosep(event) = .true.
     ELSE
        CALL auto_error( 'autopilot', ' ASSIGN_RULE: FAILED  '//trim(var)//' '//trim(value) )
     END IF